Hi!

I have a question about two temperature controlling method: Velocity scaling and Andersen.

I build a single polymer chain, and use these two method respectively to NVT ensemble optimization. But the result are not same at all. The chain with Velocity scaling are subjected to be a random coil, but the chain with Andersen are extended chain. Which is the right answer?

If I want to model the surface property(such as contacted with LC, and shear), Velocity scaling may be the better choice, for it could make the side chain of the polymer close to the surface?

Thanks for reading! I am looking forward your reply...

M Li
May 5th,2008